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Catalysis Today, Vol.38, No.3, 377-390, 1997
Quantum-Chemistry of Zeolite Acidity
A state of the art review of current status of computational chemistry in Bronsted acid zeolite catalysis is presented.
Keywords:INCLUDING ELECTRON CORRELATION;TOTAL-ENERGY CALCULATIONS;IN-SITU NMR;AB-INITIO;THEORETICAL DETERMINATION;METHANOL ADSORPTION;MOLECULAR-DYNAMICS;EMBEDDED-CLUSTER;FIRST-PRINCIPLES;PROTON-TRANSFER